Crystal structure, 1H and13 C NMR spectral studies of 1,2,4,5-oxadiazaborole derivatives
| dc.contributor.author | Pir, Meryem | |
| dc.contributor.author | Ağırbaş, Hikmet | |
| dc.contributor.author | Şahin, Onur | |
| dc.date.accessioned | 2025-03-23T19:17:06Z | |
| dc.date.available | 2025-03-23T19:17:06Z | |
| dc.date.issued | 2019 | |
| dc.department | Sinop Üniversitesi | |
| dc.description.abstract | Substituent effects on 1H and 13C NMR chemical shifts of 5-substituted phenyl-3-phenyl-4,5-dihydro-1,2,4,5-oxadiazaboroles (1a-r) were studied respectively. Single and duel substituent parameters were used for the correlation analysis of substituent-induced chemical shifts with σ, F and R constants. The calculations have shown the polar and resonance substituent effects on N-H proton and C=N carbon atoms. The ρ value was found positive for compounds (1a-r), which means that the substituent effect is normal. Additionally, crystal structure of compound (1i) was also studied. Density functional theory (DFT) calculations were carried out to calculate the theoretical chemical shifts, bond distances and bond angles. © 2019, Turkish Energy Nuclear and Mining Research Institute. All rights reserved. | |
| dc.identifier.doi | 10.30728/boron.466719 | |
| dc.identifier.endpage | 186 | |
| dc.identifier.issn | 2149-9020 | |
| dc.identifier.issue | 4 | |
| dc.identifier.scopus | 2-s2.0-85187904285 | |
| dc.identifier.scopusquality | Q3 | |
| dc.identifier.startpage | 180 | |
| dc.identifier.uri | https://doi.org/10.30728/boron.466719 | |
| dc.identifier.uri | https://hdl.handle.net/11486/4272 | |
| dc.identifier.volume | 4 | |
| dc.indekslendigikaynak | Scopus | |
| dc.language.iso | en | |
| dc.publisher | Turkish Energy Nuclear and Mining Research Institute | |
| dc.relation.ispartof | Journal of Boron | |
| dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.snmz | KA_Scopus_20250323 | |
| dc.subject | <sup>1</sup>H and <sup>13</sup>C chemical shifts | |
| dc.subject | GIAO-DFT calculations | |
| dc.subject | Oxadiazaboroles | |
| dc.subject | Substituent effect | |
| dc.subject | X-ray structure | |
| dc.title | Crystal structure, 1H and13 C NMR spectral studies of 1,2,4,5-oxadiazaborole derivatives | |
| dc.type | Article |
